(3R)-3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one

C16H17ClF3N5O2S — CID 138482871

About (3R)-3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one

(3R)-3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one (PubChem CID 138482871) has the molecular formula C16H17ClF3N5O2S and a molecular weight of 435.86 g/mol. Its IUPAC name is (3R)-3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one.

Molecular Properties

• Compound Name: (3R)-3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one
• PubChem CID: 138482871
• Molecular Formula: C16H17ClF3N5O2S
• Molecular Weight: 435.86 g/mol
• Exact Mass: 435.07
• IUPAC Name: (3R)-3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one
• SMILES: CCNc1nc(Nc2sc([C@]3(CC)CCOC3=O)nc2Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C16H17ClF3N5O2S/c1-3-15(5-6-27-13(15)26)12-23-9(17)11(28-12)25-14-22-7-8(16(18,19)20)10(24-14)21-4-2/h7H,3-6H2,1-2H3,(H2,21,22,24,25)/t15-/m0/s1
• InChIKey: RXMQIFSMIJPDSW-HNNXBMFYSA-N
• XLogP: 4.38
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.86
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one?

The IUPAC name of (3R)-3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one (CID 138482871) is (3R)-3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one.

What is the SMILES notation for (3R)-3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one?

The canonical SMILES for (3R)-3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one is CCNc1nc(Nc2sc([C@]3(CC)CCOC3=O)nc2Cl)ncc1C(F)(F)F.

What is the InChIKey of (3R)-3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one?

The InChIKey is RXMQIFSMIJPDSW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17ClF3N5O2S/c1-3-15(5-6-27-13(15)26)12-23-9(17)11(28-12)25-14-22-7-8(16(18,19)20)10(24-14)21-4-2/h7H,3-6H2,1-2H3,(H2,21,22,24,25)/t15-/m0/s1.

What are the key properties of (3R)-3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one?

(3R)-3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one has a molecular weight of 435.86 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one is sourced from PubChem (CID 138482871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).